3-Hydroxy-2,2,4-trimethylvaleric Acid Ethyl Ester - CAS 7403-65-8

Catalog:	BB060874
Product Name:	3-Hydroxy-2,2,4-trimethylvaleric Acid Ethyl Ester
CAS:	7403-65-8
Synonyms:	NSC 54809; 3-Hydroxy-2,2,4-trimethylpentanoic Acid Ethyl Ester

Technical Data

IUPAC Name:	ethyl 3-hydroxy-2,2,4-trimethylpentanoate
Description:	3-Hydroxy-2,2,4-trimethylvaleric Acid Ethyl Ester is a urinary metabolite of the plasticizer 2,2,4-trimethyl-1,3-pentanediol Diisobutyrate (T798120).
Molecular Weight:	188.26
Molecular Formula:	C10H20O3
Canonical SMILES:	CCOC(=O)C(C)(C)C(C(C)C)O
InChI:	InChI=1S/C10H20O3/c1-6-13-9(12)10(4,5)8(11)7(2)3/h7-8,11H,6H2,1-5H3
InChI Key:	XCXVWELTULZAKL-UHFFFAOYSA-N
Solubility:	DCM, Ether, Ethyl Acetate
Appearance:	Light Yellow Oil
References:	Kiyooka, S., et al. J. Org. Chem., 57, 1 (1992); Bieber, L. W., et al. J. Org Chem., 62, 9061 (1997).

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.1412445
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.1412445
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1